1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea

C22H23Cl3N4O3S — CID 87480518

IUPAC1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OCCc3c(Cl)ccc(Cl)c3Cl)cc2s1
InChIInChI=1S/C22H23Cl3N4O3S/c23-16-2-3-17(24)20(25)15(16)5-10-32-14-1-4-18-19(13-14)33-22(27-18)28-21(30)26-6-7-29-8-11-31-12-9-29/h1-4,13H,5-12H2,(H2,26,27,28,30)
InChIKeyYEGJROZPPHVKBO-UHFFFAOYSA-N
MW529.88 g/mol
LogP5.33
Rot. Bonds8

About 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea

1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea (PubChem CID 87480518) has the molecular formula C22H23Cl3N4O3S and a molecular weight of 529.88 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
PubChem CID87480518
Molecular FormulaC22H23Cl3N4O3S
Molecular Weight529.88 g/mol
Exact Mass528.06
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OCCc3c(Cl)ccc(Cl)c3Cl)cc2s1
InChIInChI=1S/C22H23Cl3N4O3S/c23-16-2-3-17(24)20(25)15(16)5-10-32-14-1-4-18-19(13-14)33-22(27-18)28-21(30)26-6-7-29-8-11-31-12-9-29/h1-4,13H,5-12H2,(H2,26,27,28,30)
InChIKeyYEGJROZPPHVKBO-UHFFFAOYSA-N
XLogP5.33
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 87480343
1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 87481443
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
CID 86646942
N-(6-chloro-1,3-benzothiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 110688525
1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 122362345
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea (CID 87480518) is 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(OCCc3c(Cl)ccc(Cl)c3Cl)cc2s1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea?
The InChIKey is YEGJROZPPHVKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N4O3S/c23-16-2-3-17(24)20(25)15(16)5-10-32-14-1-4-18-19(13-14)33-22(27-18)28-21(30)26-6-7-29-8-11-31-12-9-29/h1-4,13H,5-12H2,(H2,26,27,28,30).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea?
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea has a molecular weight of 529.88 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87480518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).